ChemSpider 2D Image | Ethyl 4-(5-{(E)-[(9-methoxy-2,4-dioxo-1,2,4,5-tetrahydro-3H-pyrimido[5,4-b]indol-3-yl)imino]methyl}-2-furyl)benzoate | C25H20N4O6

Ethyl 4-(5-{(E)-[(9-methoxy-2,4-dioxo-1,2,4,5-tetrahydro-3H-pyrimido[5,4-b]indol-3-yl)imino]methyl}-2-furyl)benzoate

  • Molecular FormulaC25H20N4O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263129

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(5-{(E)-[(9-Méthoxy-2,4-dioxo-1,2,4,5-tétrahydro-3H-pyrimido[5,4-b]indol-3-yl)imino]méthyl}-2-furyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[(E)-[(1,2,4,5-tetrahydro-9-methoxy-2,4-dioxo-3H-pyrimido[5,4-b]indol-3-yl)imino]methyl]-2-furanyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-(5-{(E)-[(9-methoxy-2,4-dioxo-1,2,4,5-tetrahydro-3H-pyrimido[5,4-b]indol-3-yl)imino]methyl}-2-furyl)benzoate [ACD/IUPAC Name]
Ethyl-4-(5-{(E)-[(9-methoxy-2,4-dioxo-1,2,4,5-tetrahydro-3H-pyrimido[5,4-b]indol-3-yl)imino]methyl}-2-furyl)benzoat [German] [ACD/IUPAC Name]
672943-23-6 [RN]
ethyl 4-(5-{(E)-[(2-hydroxy-9-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)imino]methyl}furan-2-yl)benzoate
ethyl 4-[5-[(E)-(9-methoxy-2,4-dioxo-1,5-dihydropyrimido[5,4-b]indol-3-yl)iminomethyl]furan-2-yl]benzoate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01853247 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-017  (Modified Grain method)
    Subcooled liquid VP: 4.54E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.59
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.447 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Hydrazines
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -15.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5033
   Biowin2 (Non-Linear Model)     :   0.1256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2066
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0348
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.05E-012 Pa (4.54E-014 mm Hg)
  Log Koa (Koawin est  ): 17.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+005 
       Octanol/air (Koa) model:  4.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.9007 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.509 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.977E+004
      Log Koc:  4.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.681 (BCF = 4.794)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+014  hours   (7.061E+012 days)
    Half-Life from Model Lake : 1.849E+015  hours   (7.703E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00352         0.739        1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement